polyVERSE polymer data for cohesive energy. Records retain polymer representations, source property names, and available composition or measurement conditions.

Part of the Molecular Datasets collection.

Get started

from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-polyverse_cohesive", "000_data")

Where the data comes from

Original data: https://github.com/Ramprasad-Group/polyVERSE/tree/main/Other/Cohesive_energy_density
Original study: polyVERSE cohesive energy density
Original study: polyBERT: a chemical language model to enable fully machine-driven ultrafast polymer informatics

Tables

Config	Splits	Rows	Targets
`000_data`	full	294	`value_COE` (regression; cal/cm^3)

data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.

Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.

Data quality

many sources: Compiled from several labs or papers, whose protocols differ.
all structures readable: All 294 SMILES were read with RDKit.
1 extreme value: 1 of 294 values lies more than 6 robust standard deviations from the median of their target (on a log scale when values span 1,000-fold or more). They are often typing or unit mistakes, and sometimes real; look at them before training.
294 labeled molecules: 294 molecules have a label. Results on fewer than 1,000 molecules vary a lot between splits.
no source split: Make your own split. A random split puts near-identical molecules in both training and test sets, so results look better than they will on new compounds. Splitting by scaffold, or by date when dates are given, gives a more realistic estimate.

Dataset notes

Repeated structures at different conditions or compositions are not duplicate measurements.
Repository code license does not supersede the GTRC data terms.

License

GTRC General Public Use License Agreement; noncommercial resale restrictions; retain complete license

You need to agree to share your Hugging Face information to access this dataset

polyVERSE cohesive energy density